acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid

C13H17Cl2NO4 — CID 143921909

IUPACacetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid
SMILESCC(=O)O.Clc1cc(Cl)cc(C2CCNC2)c1.O=CO
InChIInChI=1S/C10H11Cl2N.C2H4O2.CH2O2/c11-9-3-8(4-10(12)5-9)7-1-2-13-6-7;1-2(3)4;2-1-3/h3-5,7,13H,1-2,6H2;1H3,(H,3,4);1H,(H,2,3)
InChIKeyBPJAVKVZSZURBK-UHFFFAOYSA-N
MW322.19 g/mol
LogP2.86
Rot. Bonds1

About acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid

acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid (PubChem CID 143921909) has the molecular formula C13H17Cl2NO4 and a molecular weight of 322.19 g/mol. Its IUPAC name is acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid.

Molecular Properties

Compound Nameacetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid
PubChem CID143921909
Molecular FormulaC13H17Cl2NO4
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC Nameacetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid
SMILESCC(=O)O.Clc1cc(Cl)cc(C2CCNC2)c1.O=CO
InChIInChI=1S/C10H11Cl2N.C2H4O2.CH2O2/c11-9-3-8(4-10(12)5-9)7-1-2-13-6-7;1-2(3)4;2-1-3/h3-5,7,13H,1-2,6H2;1H3,(H,3,4);1H,(H,2,3)
InChIKeyBPJAVKVZSZURBK-UHFFFAOYSA-N
XLogP2.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid?
The IUPAC name of acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid (CID 143921909) is acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid.
What is the SMILES notation for acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid?
The canonical SMILES for acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid is CC(=O)O.Clc1cc(Cl)cc(C2CCNC2)c1.O=CO.
What is the InChIKey of acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid?
The InChIKey is BPJAVKVZSZURBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N.C2H4O2.CH2O2/c11-9-3-8(4-10(12)5-9)7-1-2-13-6-7;1-2(3)4;2-1-3/h3-5,7,13H,1-2,6H2;1H3,(H,3,4);1H,(H,2,3).
What are the key properties of acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid?
acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid has a molecular weight of 322.19 g/mol, XLogP of 2.86, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid is sourced from PubChem (CID 143921909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).